Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets
Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. The information provided in this data article will cover the surface and structural properties of pure and c...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-03-01
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| Online Access: | https://www.mdpi.com/2306-5729/7/4/38 |
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| author | Olasunbo Z. Farinre Hawazin Alghamdi Swapnil M. Mhatre Mathew L. Kelley Adam J. Biacchi Albert V. Davydov Christina A. Hacker Albert F. Rigosi Prabhakar Misra |
| author_facet | Olasunbo Z. Farinre Hawazin Alghamdi Swapnil M. Mhatre Mathew L. Kelley Adam J. Biacchi Albert V. Davydov Christina A. Hacker Albert F. Rigosi Prabhakar Misra |
| author_sort | Olasunbo Z. Farinre |
| collection | DOAJ |
| description | Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. The information provided in this data article will cover the surface and structural properties of pure and chemically treated GnPs, specifically with carboxyl, ammonia, nitrogen, oxygen, fluorocarbon, and argon. Molecular dynamics and adsorption calculations are provided alongside characterization data, which was performed with Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD) to determine the functional groups present and effects of those groups on the structural and vibrational properties. Certain features in the observed Raman spectra are attributed to the variations in concentration of the chemically treated GnPs. XRD data show smaller crystallite sizes for chemically treated GnPs that agree with images acquired with scanning electron microscopy. A molecular dynamics simulation is also employed to gain a better understanding of the Raman and adsorption properties of pure GnPs. |
| first_indexed | 2024-03-09T10:57:55Z |
| format | Article |
| id | doaj.art-209c23f714e847bd8d899549dd45e51f |
| institution | Directory Open Access Journal |
| issn | 2306-5729 |
| language | English |
| last_indexed | 2024-03-09T10:57:55Z |
| publishDate | 2022-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Data |
| spelling | doaj.art-209c23f714e847bd8d899549dd45e51f2023-12-01T01:28:02ZengMDPI AGData2306-57292022-03-01743810.3390/data7040038Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene NanoplateletsOlasunbo Z. Farinre0Hawazin Alghamdi1Swapnil M. Mhatre2Mathew L. Kelley3Adam J. Biacchi4Albert V. Davydov5Christina A. Hacker6Albert F. Rigosi7Prabhakar Misra8Department of Physics and Astronomy, Howard University, Washington, DC 20059, USADepartment of Physics and Astronomy, Howard University, Washington, DC 20059, USAPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USAPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USAPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USAMaterial Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USAPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USAPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USADepartment of Physics and Astronomy, Howard University, Washington, DC 20059, USAGraphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. The information provided in this data article will cover the surface and structural properties of pure and chemically treated GnPs, specifically with carboxyl, ammonia, nitrogen, oxygen, fluorocarbon, and argon. Molecular dynamics and adsorption calculations are provided alongside characterization data, which was performed with Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD) to determine the functional groups present and effects of those groups on the structural and vibrational properties. Certain features in the observed Raman spectra are attributed to the variations in concentration of the chemically treated GnPs. XRD data show smaller crystallite sizes for chemically treated GnPs that agree with images acquired with scanning electron microscopy. A molecular dynamics simulation is also employed to gain a better understanding of the Raman and adsorption properties of pure GnPs.https://www.mdpi.com/2306-5729/7/4/38graphene nanoplateletsspectroscopymolecular modelingchemical treatment |
| spellingShingle | Olasunbo Z. Farinre Hawazin Alghamdi Swapnil M. Mhatre Mathew L. Kelley Adam J. Biacchi Albert V. Davydov Christina A. Hacker Albert F. Rigosi Prabhakar Misra Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets Data graphene nanoplatelets spectroscopy molecular modeling chemical treatment |
| title | Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets |
| title_full | Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets |
| title_fullStr | Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets |
| title_full_unstemmed | Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets |
| title_short | Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets |
| title_sort | comprehensive data via spectroscopy and molecular dynamics of chemically treated graphene nanoplatelets |
| topic | graphene nanoplatelets spectroscopy molecular modeling chemical treatment |
| url | https://www.mdpi.com/2306-5729/7/4/38 |
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